methyl 2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]amino}sulfonyl)benzoate

• ChemBase ID: 128397
• Molecular Formular: C14H15N5O6S
• Molecular Mass: 381.3638
• Monoisotopic Mass: 381.07430423
• SMILES: Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC
• Canonical SMILES: COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC
• InChI: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
• InChIKey: RSMUVYRMZCOLBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]amino}sulfonyl)benzoate
• IUPAC Traditional name: metsulfuron-methyl
• Synonyms: Metsulfuron-methyl; Metsulfuron-methyl; 甲磺隆

Database IDs

• CAS Number: 74223-64-6
• MDL Number: MFCD00128061
• Beilstein Number: 587472
• PubChem SID: 162222704; 24870165; 24899113
• PubChem CID: 52999
• KEGG ID: C10946
• Wikipedia Title: Metsulfuron-methyl

CALCULATED PROPERTIES

• Acid pKa: 3.4563327
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.0878888
• LogD (pH = 7.4): 1.0489954
• Log P: 2.1133142
• Molar Refractivity: 92.3821 cm^3
• Polarizability: 34.54361 Å^3
• Polar Surface Area: 149.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DH3563000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C14H15N5O6S

DETAILS

Sigma Aldrich - 46432

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH